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An interactive, general purpose tool for processing unidimensional profiles

with specific applications to diffraction and spectroscopic measurements


 User guide





                     Rocco Caliandro, Dr, PhD

                        CNR – Institute of Crystallography

                         via Amendola 122/o

                         70126 Bari, ITALY

Main Reference:

  • R. Caliandro, B.D. Belviso “RootProf: software for multivariate analysis of unidimensional profiles” J. Appl. Cryst. 47 (2014) 1087-1096 DOI: 10.1107/S1600576714005895

Selected publications were RootProf has been applied:

  • L. Palin, R. Caliandro, D. Viterbo, M. Milanesio “Chemical selectivity in structure determination by the time dependent analysis of in situ XRPD data: a clear view of Xe thermal behavior inside a MFI zeolite” Phys. Chem. Chem. Phys. 17 (2015) 17480– 17493 DOI: 10.1039/c5cp02522b

  • R. Caliandro, G. Di Profio,  O. Nicolotti “Multivariate analysis of quaternary carbamazepine–saccharin mixtures by X-ray diffraction and infrared spectroscopy” J. Pharm. Biom. Anal. 78–79 (2013) 269– 279 DOI: 10.1016/j.jpba.2013.01.042

  • D Dibenedetto, G Rossetti, R Caliandro, P Carloni “A Molecular Dynamics Simulation-Based Interpretation of Nuclear Magnetic Resonance Multidimensional Heteronuclear Spectra of α-Synuclein· Dopamine Adducts”  Biochemistry 52 (2013), 6672-6683  DOI: 10.1021/bi400367r

  • G Di Profio, MT Reijonen, R Caliandro, A Guagliardi, E Curcio, E Drioli “Insights into the polymorphism of glycine: membrane crystallization in an electric field” Phys. Chem. Chem. Phys. 15 (2013), 9271-9280 DOI: 10.1039/C3CP50664A

  • A. Rizzuti, R. Caliandro, V. Gallo,  P. Mastrorilli,  G. Chita, M. Latronico “A combined approach for characterisation of fresh and brined vine leaves by X-ray powder diffraction, NMR spectroscopy and direct infusion high resolution mass spectrometry” Food Chemistry 141 (2013), 1908–1915 DOI: 10.1016/j.foodchem.2013.05.044